2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid

C8H5BrF2N2O4 — CID 134674036

IUPAC2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(Br)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H5BrF2N2O4/c9-5-2-4(13(16)17)7(8(10)11)3(12-5)1-6(14)15/h2,8H,1H2,(H,14,15)
InChIKeyKXMMOGMAWBIEAH-UHFFFAOYSA-N
MW311.04 g/mol
LogP2.32
Rot. Bonds4

About 2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid

2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid (PubChem CID 134674036) has the molecular formula C8H5BrF2N2O4 and a molecular weight of 311.04 g/mol. Its IUPAC name is 2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid
PubChem CID134674036
Molecular FormulaC8H5BrF2N2O4
Molecular Weight311.04 g/mol
Exact Mass309.94
IUPAC Name2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(Br)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H5BrF2N2O4/c9-5-2-4(13(16)17)7(8(10)11)3(12-5)1-6(14)15/h2,8H,1H2,(H,14,15)
InChIKeyKXMMOGMAWBIEAH-UHFFFAOYSA-N
XLogP2.32
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.04
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]methanol
CID 130069859
2-[4,6-dibromo-3-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118818465
2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid
CID 134675378
2-[6-bromo-3-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134685323
2-[6-bromo-3-(difluoromethyl)-4-methoxy-2-pyridinyl]acetic acid
CID 134671684
2-[6-(difluoromethyl)-5-fluoro-3-nitro-2-pyridinyl]acetic acid
CID 118803536
ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134675368
2-[5-chloro-6-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid
CID 134685549
2-[4-cyano-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetic acid
CID 133106698
[6-bromo-2-(difluoromethyl)-4-nitro-3-pyridinyl]methanol
CID 130069861
2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid
CID 133098992
[3-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]methanol
CID 133100033

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid?
The IUPAC name of 2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid (CID 134674036) is 2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid is O=C(O)Cc1nc(Br)cc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid?
The InChIKey is KXMMOGMAWBIEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2O4/c9-5-2-4(13(16)17)7(8(10)11)3(12-5)1-6(14)15/h2,8H,1H2,(H,14,15).
What are the key properties of 2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid?
2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid has a molecular weight of 311.04 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid is sourced from PubChem (CID 134674036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).